benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H33N3O6 — CID 20512341

About benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 20512341) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 20512341
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C)/C=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)OC(C)(C)C)C2OC1
• InChI: InChI=1S/C29H33N3O6/c1-29(2,3)38-28(35)30-22-25(33)32-23(21(16-17-31(4)5)18-36-26(22)32)27(34)37-24(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-17,22,24,26H,18H2,1-5H3,(H,30,35)/b17-16+
• InChIKey: NZOXMSVTEZMRKR-WUKNDPDISA-N
• XLogP: 3.74
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 20512341) is benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)/C=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)OC(C)(C)C)C2OC1.

What is the InChIKey of benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NZOXMSVTEZMRKR-WUKNDPDISA-N. The full InChI is InChI=1S/C29H33N3O6/c1-29(2,3)38-28(35)30-22-25(33)32-23(21(16-17-31(4)5)18-36-26(22)32)27(34)37-24(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-17,22,24,26H,18H2,1-5H3,(H,30,35)/b17-16+.

What are the key properties of benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[(E)-2-(dimethylamino)ethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 20512341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).